(2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid

C11H9BrN2O3 — CID 97179734

IUPAC(2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid
SMILESC[C@H](C(=O)O)n1ncc2ccc(Br)cc2c1=O
InChIInChI=1S/C11H9BrN2O3/c1-6(11(16)17)14-10(15)9-4-8(12)3-2-7(9)5-13-14/h2-6H,1H3,(H,16,17)/t6-/m1/s1
InChIKeyOJENRWGSTPFDMT-ZCFIWIBFSA-N
MW297.11 g/mol
LogP1.80
Rot. Bonds2

About (2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid

(2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid (PubChem CID 97179734) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is (2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid
PubChem CID97179734
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name(2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid
SMILESC[C@H](C(=O)O)n1ncc2ccc(Br)cc2c1=O
InChIInChI=1S/C11H9BrN2O3/c1-6(11(16)17)14-10(15)9-4-8(12)3-2-7(9)5-13-14/h2-6H,1H3,(H,16,17)/t6-/m1/s1
InChIKeyOJENRWGSTPFDMT-ZCFIWIBFSA-N
XLogP1.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid?
The IUPAC name of (2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid (CID 97179734) is (2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid?
The canonical SMILES for (2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid is C[C@H](C(=O)O)n1ncc2ccc(Br)cc2c1=O.
What is the InChIKey of (2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid?
The InChIKey is OJENRWGSTPFDMT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c1-6(11(16)17)14-10(15)9-4-8(12)3-2-7(9)5-13-14/h2-6H,1H3,(H,16,17)/t6-/m1/s1.
What are the key properties of (2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid?
(2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid has a molecular weight of 297.11 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(7-bromo-1-oxophthalazin-2-yl)propanoic acid is sourced from PubChem (CID 97179734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).